1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one

C24H24O — CID 138623375

IUPAC1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one
SMILESC=C/C=C\C(=C/C)C1(c2ccccc2)C(=O)C(C)(C)c2ccccc21
InChIInChI=1S/C24H24O/c1-5-7-13-18(6-2)24(19-14-9-8-10-15-19)21-17-12-11-16-20(21)23(3,4)22(24)25/h5-17H,1H2,2-4H3/b13-7-,18-6+
InChIKeyLXBIQJRNSCHWOI-CWNWGQNUSA-N
MW328.46 g/mol
LogP5.52
Rot. Bonds4

About 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one

1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one (PubChem CID 138623375) has the molecular formula C24H24O and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one.

Molecular Properties

Compound Name1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one
PubChem CID138623375
Molecular FormulaC24H24O
Molecular Weight328.46 g/mol
Exact Mass328.18
IUPAC Name1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one
SMILESC=C/C=C\C(=C/C)C1(c2ccccc2)C(=O)C(C)(C)c2ccccc21
InChIInChI=1S/C24H24O/c1-5-7-13-18(6-2)24(19-14-9-8-10-15-19)21-17-12-11-16-20(21)23(3,4)22(24)25/h5-17H,1H2,2-4H3/b13-7-,18-6+
InChIKeyLXBIQJRNSCHWOI-CWNWGQNUSA-N
XLogP5.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene
CID 142385277
(2E,3Z)-3-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1-phenyl-2-prop-2-enylideneindene
CID 175618612
(3E,4E)-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-phenyl-3,4-bis(prop-2-enylidene)oxolan-2-one
CID 138616038
9-[(3E)-hexa-1,3,5-trien-3-yl]-9-[(3Z,5E,7Z)-nona-1,3,5,7-tetraen-5-yl]fluorene
CID 145055361
[3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene
CID 163389057
2-[(1Z)-buta-1,3-dienyl]-3-methyl-1,1-diphenylindene;ethane
CID 144939111
2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol
CID 170227138
9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[4-[(2E)-2-pent-4-enylidene-1,5-diphenyl-3H-indol-7-yl]phenyl]-N,9-diphenylfluoren-2-amine
CID 145110271
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
3-ethenyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(Z)-prop-1-enyl]indene
CID 143139449
2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
CID 154561467
(10Z,12E)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-methylidene-8-phenyltetracyclo[11.6.1.02,7.014,19]icosa-2,4,6,10,12,14,16,18-octaene
CID 145302952

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one?
The IUPAC name of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one (CID 138623375) is 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one.
What is the SMILES notation for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one?
The canonical SMILES for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one is C=C/C=C\C(=C/C)C1(c2ccccc2)C(=O)C(C)(C)c2ccccc21.
What is the InChIKey of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one?
The InChIKey is LXBIQJRNSCHWOI-CWNWGQNUSA-N. The full InChI is InChI=1S/C24H24O/c1-5-7-13-18(6-2)24(19-14-9-8-10-15-19)21-17-12-11-16-20(21)23(3,4)22(24)25/h5-17H,1H2,2-4H3/b13-7-,18-6+.
What are the key properties of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one?
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one has a molecular weight of 328.46 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one is sourced from PubChem (CID 138623375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).